4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

C17H21ClN4O2S — CID 108753352

IUPAC4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C17H21ClN4O2S/c1-13-19-20-17(25-13)22-10-8-21(9-11-22)16(23)3-2-12-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyVODQJEZGPFGOEJ-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.01
Rot. Bonds6

About 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one

4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 108753352) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID108753352
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCc1nnc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C17H21ClN4O2S/c1-13-19-20-17(25-13)22-10-8-21(9-11-22)16(23)3-2-12-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-12H2,1H3
InChIKeyVODQJEZGPFGOEJ-UHFFFAOYSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753343
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753347
4-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753480
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
CID 26002524
1-(2-methoxyphenyl)-4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108729587
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one (CID 108753352) is 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is Cc1nnc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is VODQJEZGPFGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-13-19-20-17(25-13)22-10-8-21(9-11-22)16(23)3-2-12-24-15-6-4-14(18)5-7-15/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one?
4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 380.90 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108753352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).